Information card for entry 4115127

Structure parameters

• Formula: C91 H101 Cl16 N10 O14
• Calculated formula: C90.999 H101 Cl16 N10 O14
• Title of publication: Hydrogen Bonds Seal Single-Molecule Capsules
• Authors of publication: Jerry L. Atwood; Agnieszka Szumna
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10646 - 10647
• a: 18.299 ± 0.003 Å
• b: 24.192 ± 0.004 Å
• c: 23.679 ± 0.004 Å
• α: 90°
• β: 110.002 ± 0.003°
• γ: 90°
• Cell volume: 9850 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No